@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444136 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 13.4207 1.1505 7.0060 O.3 1 noname -0.3786 2 C1 12.0667 0.7446 7.2120 C.3 1 noname 0.0599 3 C2 14.1177 0.4665 5.9640 C.3 1 noname 0.0599 4 C3 12.0216 -0.7663 7.4840 C.3 1 noname 0.0267 5 C4 14.0817 -1.0473 6.2250 C.3 1 noname 0.0267 6 N1 12.7276 -1.4453 6.4441 N.3 1 noname -0.1295 7 C5 12.1326 -2.3962 5.6761 C.2 1 noname -0.0103 8 C6 10.9605 -2.0902 4.9462 C.2 1 noname 0.0001 9 C7 12.6885 -3.6962 5.6012 C.2 1 noname -0.0352 10 C8 10.3755 -3.0951 4.1622 C.2 1 noname 0.0419 11 C9 12.0895 -4.6951 4.8082 C.2 1 noname 0.0037 12 N2 9.2814 -3.0671 3.3922 N.2 1 noname -0.2101 13 C10 10.9274 -4.3671 4.0952 C.2 1 noname 0.0338 14 C11 9.1554 -4.3010 2.8553 C.2 1 noname 0.1189 15 O2 10.1624 -5.1150 3.2773 O.3 1 noname -0.3317 16 C12 8.1233 -4.7140 1.9793 C.2 1 noname 0.0080 17 C13 7.0782 -3.8609 1.5583 C.2 1 noname 0.0683 18 C14 8.1103 -6.0399 1.4923 C.2 1 noname 0.0165 19 N3 6.1162 -4.3289 0.7304 N.2 1 noname -0.2529 20 N4 6.9672 -2.5778 1.9374 N.3 1 noname -0.1095 21 C15 7.0983 -6.5159 0.6284 C.2 1 noname -0.0273 22 C16 6.0912 -5.5989 0.2644 C.2 1 noname 0.0295 23 C17 7.0912 -7.8549 0.1524 C.2 1 noname 0.0130 24 C18 8.0602 -8.8399 0.3235 C.2 1 noname 0.0297 25 C19 6.1082 -8.4999 -0.5924 C.2 1 noname -0.0662 26 N5 7.6642 -9.9708 -0.2794 N.2 1 noname -0.2932 27 N6 6.5031 -9.7638 -0.8194 N.3 1 noname -0.0213 28 C20 5.7611 -10.7448 -1.5364 C.3 1 noname -0.0220 29 C21 6.5420 -11.2078 -2.7783 C.3 1 noname -0.0199 30 C22 5.4690 -11.9578 -0.6363 C.3 1 noname -0.0199 31 C23 5.7660 -12.3187 -3.5013 C.3 1 noname -0.0030 32 C24 4.7340 -13.0427 -1.4373 C.3 1 noname -0.0030 33 N7 5.5399 -13.4557 -2.5962 N.3 1 noname -0.3165 34 H1 11.4766 0.9736 6.3230 H 1 noname 0.0579 35 H2 11.6526 1.2826 8.0650 H 1 noname 0.0579 36 H3 13.6436 0.6806 5.0060 H 1 noname 0.0579 37 H4 15.1527 0.8076 5.9360 H 1 noname 0.0579 38 H5 12.5146 -0.9683 8.4361 H 1 noname 0.0458 39 H6 10.9806 -1.0883 7.5571 H 1 noname 0.0458 40 H7 14.6666 -1.2683 7.1191 H 1 noname 0.0458 41 H8 14.5316 -1.5643 5.3741 H 1 noname 0.0458 42 H9 10.5475 -1.1581 4.9862 H 1 noname 0.0663 43 H10 13.5345 -3.9161 6.1292 H 1 noname 0.0640 44 H11 12.4884 -5.6321 4.7552 H 1 noname 0.0651 45 H12 8.8553 -6.6759 1.7824 H 1 noname 0.0638 46 H13 6.2252 -2.0448 1.6144 H 1 noname 0.1258 47 H14 7.6262 -2.1838 2.5304 H 1 noname 0.1258 48 H15 5.3301 -5.8738 -0.3574 H 1 noname 0.0846 49 H16 8.9422 -8.7298 0.8256 H 1 noname 0.0863 50 H17 5.2291 -8.0918 -0.9104 H 1 noname 0.0816 51 H18 4.8080 -10.3267 -1.8683 H 1 noname 0.0527 52 H19 7.5190 -11.5897 -2.4783 H 1 noname 0.0299 53 H20 6.6820 -10.3637 -3.4553 H 1 noname 0.0299 54 H21 6.4060 -12.3667 -0.2553 H 1 noname 0.0299 55 H22 4.8490 -11.6447 0.2046 H 1 noname 0.0299 56 H23 4.8099 -11.9287 -3.8543 H 1 noname 0.0428 57 H24 6.3459 -12.6587 -4.3593 H 1 noname 0.0428 58 H25 4.5679 -13.9077 -0.7952 H 1 noname 0.0428 59 H26 3.7679 -12.6617 -1.7723 H 1 noname 0.0428 60 H27 4.9899 -14.1456 -3.1132 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 34 1 5 2 35 1 6 3 5 1 7 3 36 1 8 3 37 1 9 4 6 1 10 4 38 1 11 4 39 1 12 5 6 1 13 5 40 1 14 5 41 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 42 1 20 9 11 2 21 9 43 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 44 1 26 12 14 2 27 13 15 1 28 14 16 1 29 14 15 1 30 16 17 2 31 16 18 1 32 17 19 1 33 17 20 1 34 18 21 2 35 18 45 1 36 19 22 2 37 20 46 1 38 20 47 1 39 21 23 1 40 21 22 1 41 22 48 1 42 23 24 1 43 23 25 2 44 24 26 2 45 24 49 1 46 25 27 1 47 25 50 1 48 26 27 1 49 27 28 1 50 28 29 1 51 28 30 1 52 28 51 1 53 29 31 1 54 29 52 1 55 29 53 1 56 30 32 1 57 30 54 1 58 30 55 1 59 31 33 1 60 31 56 1 61 31 57 1 62 32 33 1 63 32 58 1 64 32 59 1 65 33 60 1 @SUBSTRUCTURE 1 noname 1